ACCESSION: MSBNK-Athens_Univ-AU104507
RECORD_TITLE: Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1045

CH$NAME: Cefazolin
CH$NAME: (6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄N₈O₄S₃
CH$EXACT_MASS: 454.0300139
CH$SMILES: Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)O
CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
CH$LINK: CAS 25953-19-9
CH$LINK: CHEBI 474053
CH$LINK: PUBCHEM CID:33255
CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N
CH$LINK: CHEMSPIDER 30723
CH$LINK: COMPTOX DTXSID2022753

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.679 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 704.523
MS$FOCUSED_ION: PRECURSOR_M/Z 455.0373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-05fr-0109500000-a3dc371ba38a25191014
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.9884 C3H5N2S2+ 3 132.9889 -3.62
  156.0107 C6H6NO2S+ 8 156.0114 -4.15
  158.0095 C6N5O+ 12 158.0097 -1.31
  295.0624 C12H13N3O4S+ 11 295.0621 0.83
  323.0559 C11H11N6O4S+ 11 323.0557 0.63
  324.0591 C10[13]CH11N6O4S+ 1 324.0596 -1.57
  455.0373 C14H15N8O4S3+ 1 455.0373 0.06
  456.0403 C13[13]CH15N8O4S3+ 1 456.0412 -1.88
  457.0343 C14H15N8O4S2[34]S+ 1 457.0336 1.54
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  132.9884 308 17
  156.0107 2452 135
  158.0095 352 19
  295.0624 1116 61
  323.0559 18084 999
  324.0591 2812 155
  455.0373 9264 511
  456.0403 1884 104
  457.0343 1612 89
//